84498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 9 9 9 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 6 6 6 7 8 9 9 11 11 12 7 12 10 10 10 8 7 8 13 14 9 10 11 15 12 16 17 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -2.4497 2.6589 3.0996 3.0811 0.6287 0.0288 -1.3986 0.992 -1.9904 2.4537 -3.3616 -3.7424 0.2255 0.2347 -1.4863 -4.0348 -4.7181 -1.3985 -1.139 0.985 -0.3058 1.1819 -0.7075 -0.2984 0.2335 0.8855 -0.0568 0.9 -0.2798 -1.724 -0.6722 1.7079 1.733 -0.5383 -0.4747 0.8104 0.5992 -1.1588 -0.8733 0.5224 0.2848 -0.1792 0.6083 0.0179 0.2217 -0.3788 0.1639 1.5984 1.0996 0.377 -0.7657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00014A1200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.3574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17821729411994024099 11062470 55 18060136552752125633 12716758 59 17988927756116339307 12932764 1 18409169895975986137 13296908 3 17632863035510585935 14144814 61 18335138683061608219 14325111 11 18413951689377962475 14993402 34 18333733515727987111 15775835 57 18334860502388110441 16945 1 17894352189410552281 18186145 218 18413109446254423489 20201158 50 16487259863408425831 20279233 1 16200144396036459823 20645477 70 16558476292069287414 20871998 184 17774161335485083727 23402539 116 17774994662261758109 23559900 14 17846778482077842314 3248919 1 17240485827001425874 57812782 119 17704351061118924669 74978 22 18041287667729697543 8030462 33 18261117369672372530 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 223.11 6.24 1.25 0.89 0.75 0.09 0.07 -0.06 0.34 -0.45 -0.01 0.31 0.03 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 450.824 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 4 16 7 14 8 13 6 12 11 2 10 9 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 15 1 -0.08 10 1.08 11 -0.15 12 -0.11 15 0.15 16 0.15 17 0.15 2 -0.34 3 -0.34 4 -0.34 5 -0.57 6 0.24 7 -0.14 8 0.45 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 2 1 5 acceptor 5 1 7 9 11 12 rings 12 0 0 0 0 0 0 0 1 2